Methyl 2-pyridyl disulfide

Details

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Internal ID e8db3489-405d-4c54-bf36-140b740ebcbe
Taxonomy Organoheterocyclic compounds > Pyridines and derivatives
IUPAC Name 2-(methyldisulfanyl)pyridine
SMILES (Canonical) CSSC1=CC=CC=N1
SMILES (Isomeric) CSSC1=CC=CC=N1
InChI InChI=1S/C6H7NS2/c1-8-9-6-4-2-3-5-7-6/h2-5H,1H3
InChI Key BHANCCMWYDZQOR-UHFFFAOYSA-N
Popularity 9 references in papers

Physical and Chemical Properties

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Molecular Formula C6H7NS2
Molecular Weight 157.30 g/mol
Exact Mass 157.00199157 g/mol
Topological Polar Surface Area (TPSA) 63.50 Ų
XlogP 1.70
Atomic LogP (AlogP) 2.45
H-Bond Acceptor 3
H-Bond Donor 0
Rotatable Bonds 2

Synonyms

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63434-91-3
PySSM
2-(methyldisulfanyl)pyridine
Pyridine, 2-(methyldithio)-
2-(Methyldithio)Pyridine
methyl 2-pyridyl disulphide
SCHEMBL70383
2-(2-methyldisulfanyl)pyridine
CHEMBL454604
DTXSID60212849

2D Structure

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2D Structure of Methyl 2-pyridyl disulfide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9859 98.59%
Caco-2 + 0.5810 58.10%
Blood Brain Barrier + 0.9500 95.00%
Human oral bioavailability + 0.7286 72.86%
Subcellular localzation Lysosomes 0.4510 45.10%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9697 96.97%
OATP1B3 inhibitior + 0.9535 95.35%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.9029 90.29%
P-glycoprotein inhibitior - 0.9903 99.03%
P-glycoprotein substrate - 0.9347 93.47%
CYP3A4 substrate - 0.6932 69.32%
CYP2C9 substrate - 0.7977 79.77%
CYP2D6 substrate - 0.7869 78.69%
CYP3A4 inhibition - 0.9303 93.03%
CYP2C9 inhibition + 0.7056 70.56%
CYP2C19 inhibition + 0.8202 82.02%
CYP2D6 inhibition - 0.8470 84.70%
CYP1A2 inhibition + 0.8337 83.37%
CYP2C8 inhibition - 0.6538 65.38%
CYP inhibitory promiscuity - 0.5134 51.34%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6818 68.18%
Carcinogenicity (trinary) Non-required 0.6265 62.65%
Eye corrosion - 0.6662 66.62%
Eye irritation + 0.9810 98.10%
Skin irritation + 0.7774 77.74%
Skin corrosion - 0.6791 67.91%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7352 73.52%
Micronuclear + 0.5100 51.00%
Hepatotoxicity + 0.8824 88.24%
skin sensitisation - 0.6487 64.87%
Respiratory toxicity - 0.7333 73.33%
Reproductive toxicity - 0.7556 75.56%
Mitochondrial toxicity - 0.7000 70.00%
Nephrotoxicity + 0.4885 48.85%
Acute Oral Toxicity (c) III 0.6047 60.47%
Estrogen receptor binding - 0.8799 87.99%
Androgen receptor binding - 0.8814 88.14%
Thyroid receptor binding - 0.7804 78.04%
Glucocorticoid receptor binding - 0.6298 62.98%
Aromatase binding - 0.8580 85.80%
PPAR gamma - 0.7465 74.65%
Honey bee toxicity - 0.9605 96.05%
Biodegradation - 0.5750 57.50%
Crustacea aquatic toxicity + 0.6800 68.00%
Fish aquatic toxicity - 0.6088 60.88%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL2039 P27338 Monoamine oxidase B 89.39% 92.51%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.73% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.66% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 84.23% 94.73%
CHEMBL2581 P07339 Cathepsin D 84.11% 98.95%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 81.92% 93.10%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.36% 100.00%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 80.30% 93.65%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.23% 95.56%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 80.00% 94.62%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Allium stipitatum

Cross-Links

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PubChem 173923
LOTUS LTS0056377
wikiData Q83088062